Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA01010004
Common NameButyric acid (W)
Systematic NameButanoic acid
SynonymsButanoate; C4:0; Ethylacetic acid
Exact Mass
88.0524 (neutral)    Calculate m/z:
FormulaC4H8O2
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassStraight chain fatty acids [FA0101]
LIPIDBANK IDDFA0004
PubChem Compound ID (CID)264
KEGG IDC00246
HMDB IDHMDB00039
CHEBI ID30772
PlantFA ID10013
InChIKeyFERIUCNNQQJTOY-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
SMILESCCCC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms6Rings0Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
92.70Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP0.87Molar
Refractivity
22.54    
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